2011 Annual Meeting

Session: Poster Session: Computational Molecular Science and Engineering Forum

Chair

Sholl, D. S., Georgia Institute of Technology

Co-Chair

Fichthorn, K., Pennsylvania State University

Presentations

06:00 PM

(190w) Sintering Rate and Mechanism of TiO2 Nanoparticles by Molecular Dynamics
Buesser, B., Pratsinis, S. E., Gröhn, A. J.
(190ai) A Molecular Simulation Study of the Adsorption of Polycyclic Aromatic Hydrocarbons and Ozone On Atmospheric Ice Films
Liyana-Arachchi, T. P.
(190c) Recovering Single-Molecule Energetics and Kinetics From Force Spectroscopy and Steered Simulations
Arya, G., Maitra, A.
(190k) Theoretical Investigation of the Mechanism for [Emim]Ac Dissolve Cellulose
Ding, Z., Wang, H.
(190d) Accurate Prediction of the n-Hexane/Water and 1-Octanol/Water Partition Coefficients of Complex Chemicals Using Molecular Simulation
Economou, I. G., Garrido, N. M., Queimada, A. J., Jorge, M., Macedo, E. A.
(190l) Molecular Modeling of the Ionic Liquid [EMIM+][TFMSI-] Inside a Slit Nanoporous Electrode
Rajput, N. N., Monk, J. D., Singh, R.
(190m) OpenTox: In Silico Toxicity Prediction for Chemical Safety
Gallagher, D., Chawla, S., Hardy, B.
(190ac) Measurements of Solvents Properties for CO2 Capture Applications
Elanany, M. S.
(190aj) Characterization of Bimetallic Electrocatalytic Nanoparticles On Boron-Doped Carbon Supports
Turner, C. H., Zhang, Z.
(190q) Multiscale Molecular Modeling of the Host-Guest Interactions of PAMAM Dendrimers with Organic Species
Kim, S. H.
(190af) Homology Modeling and Molecular Dynamics Simulations of a Bi-Directional Membrane Bound Hydrogenase From R. Eutropha H16
Buckley, S. A.
(190a) Molecular Modeling and Simulation for Closed-Loop Liquid-Liquid Immiscibility Behavior of Poly(ethylene oxide) In Aqueous Solution
Vahid, A.
(190ag) Functionalized Calixarene Based Surfaces for Highly Selective Protein Capture
Variyath, S., Guliants, V.
(190ah) Molecular and Coarse-Grained Analysis of Flap Motion In Lipase Enzymes
Pfaendtner, J.
(190e) Obtaining Protein Solvent Accessible Surface Area (SASA) When Structural Data Is Unavailable Using Osmotic Pressure
McBride, D. W.
(190ar) Nanoarchitecture Conformational Deformities, Stability and Energy Predictions: Supramolecular Deoxyribose Nucleic Acid and Functionalized Carbon Nanotube In Silico Conjugates
Khan, R. A.
(190n) MD Simulation of CO2/CH4 Gas Separation with Hybrid Membrane
Wang, Z.
(190al) Parameterization of ReaxFF Force Field for Pd-Ceria From First Principles DFT Calculations
Janik, M., van Duin, A. C. T.
(190an) Determination of Vapor-Liquid Equilibria Using Hybrid Monte Carlo Wang-Landau Simulations In the Isothermal-Isobaric Ensemble
Delhommelle, J., Aleksandrov, T., Kastl, E. A., Desgranges, C.
(190y) Molecular Simulation of the Nucleation and Growth of C60 Nanoparticles From the Supersaturated Vapor and From the Undercooled Liquid
Ngale, K. N., Desgranges, C., Delhommelle, J.
(190z) Molecular Simulation of the Nucleation and Growth of Pd-Ni Nanoparticles
Delhommelle, J., Tatsinkou, S. E., Desgranges, C.
(190ao) Phase Equilibria of Polyaromatic Hydrocarbons by Hybrid Monte Carlo Wang-Landau Simulations
Delhommelle, J., Desgranges, C., Hicks, J. M., Magness, A.
(190aa) Polymorph Selection During the Crystallization of Iron Under the Conditions of Earth's Inner Core
Hicks, J. M., Desgranges, C., Delhommelle, J., Persson, J.
(190f) 12
(190r) Molecular Simulations of Network Polymers of Intrinsic Microporosity: Structure Generation by a Simulated Polymerization Algorithm and Gas Adsorption Studies
Lin, P., Colina, C. M.
(190g) Development of N-Functionalized Imidazoles for Industrial Gas Capture
Thomas, J. A., Shannon, M. S., Bara, J. E., Turner, C. H., Zhang, Z.
(190h) Water Molecule Behaviors In TiO2 Nano-Slits with Heterogeneous Modification by Carbon
Wei, M., Lu, X., Lu, L.
(190u) Multi-Scale Modeling of a Cathode/Electrolyte Interface In Proton Exchange Membrane Fuel Cells (PEMFCs)
Yeh, K., Glasspool, M. V., Janik, M. J., Maranas, J. K.
(190o) Computation Design of Ionic Liquids for Thermal Energy Storage
Karunanithi, A. T., Mehrkesh, A.
(190b) EOMIP-CCSD for Ground and Excited States Energies of Open-Shell Systems with Spin-Orbital Coupling
Tu, Z., Wang, F.
(190ap) Computational Screening of Metal-Organic Frameworks: Application for Flue Gas Separation
Watanabe, T., Sholl, D. S.
(190x) Enantioselective Crystallization Process Design From Predictive COSMO Calculations
Zinke, R., Stein, M.
(190aq) Accelerating Simulations In the Gibbs and Canonical Ensembles with GPUs
Mick, J. R., Potoff, J. J.
(190s) A Coarse-Grained Model for Polyethylene Glycol (PEG) Polymer
Keffer, D. J., Nicholson, D. M.
(190t) Effective Potential Between Nanoparticles In Suspension
Keffer, D. J., Veld, P. I. '.
(190ae) Substrate Binding Affinity and Proton Translocation Studies for Lactose Permease of E. Coli
Pendse, P. Y., Klauda, J.
(190p) Investigation of the Hyperthermal Collisions of Atomic Oxygen with Graphene Using ReaxFF Reactive Force Field
van Duin, A. C. T., Goverapet Srinivasan, S.
(190v) Computer Simulation of Carbon Nanotubes In Liquid Crystalline Solvents
Bale, S.
(190i) Influence of Pore Geometry On the Structural and Dynamic Properties of Confined Ionic Liquids
Monk, J. D., Singh, R., Dissanayake, H., Dupre, G., Do, M.
(190j) Structural and Dynamical Properties of the Ionic Liquid [BMIM+][PF6-] Confined Inside a Graphitic Slit Pore
Singh, R., Monk, J. D.
(190ab) Predicting the Solubility of Pharmaceutical Solids by Molecular Simulation
Paluch, A. S.
(190ak) Evaluation of Density Functional Theory (DFT+U) to Describe Doped Cerium Oxide Surfaces
Krcha, M. D., Janik, M. J., Dooley, K.
(190ad) A Comparative Study On the Enhanced Sampling of Small Peptides
Deighan, M. A., Pfaendtner, J.